5-fluoro-2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 510363
• 分子式: C18H25FN4O2S
• 平均质量: 380.4801032
• 单一同位素质量: 380.16822528
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNS(=O)(=O)c1cc(F)ccc1C)C
• InChI: InChI=1S/C18H25FN4O2S/c1-13(2)11-22-6-7-23-17(12-22)9-16(21-23)10-20-26(24,25)18-8-15(19)5-4-14(18)3/h4-5,8-9,13,20H,6-7,10-12H2,1-3H3
• InChIKey: IDJMVHLUPCPJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 5-fluoro-2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzenesulfonamide
• 别名: 5-fluoro-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.525566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12016433
• LogD (pH = 7.4): 1.8855721
• Log P: 2.479526
• 摩尔折射率: 111.5594 cm^3
• 极化性: 38.908836 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.15
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5